3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H35F2N3O5 — CID 153071624

IUPAC3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)C4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H35F2N3O5/c1-15-6-7-19-20(31(15)26(36)37-2)8-9-21-22(19)30-24(23(33)16-10-12-27(28,29)13-11-16)32(21)18-5-3-4-17(14-18)25(34)35/h8-9,15-18,23,33H,3-7,10-14H2,1-2H3,(H,34,35)/t15-,17?,18?,23?/m0/s1
InChIKeyVLLULBLSPLLJNC-LGWXURDDSA-N
MW519.59 g/mol
LogP5.62
Rot. Bonds4

About 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153071624) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID153071624
Molecular FormulaC27H35F2N3O5
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Name3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)C4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H35F2N3O5/c1-15-6-7-19-20(31(15)26(36)37-2)8-9-21-22(19)30-24(23(33)16-10-12-27(28,29)13-11-16)32(21)18-5-3-4-17(14-18)25(34)35/h8-9,15-18,23,33H,3-7,10-14H2,1-2H3,(H,34,35)/t15-,17?,18?,23?/m0/s1
InChIKeyVLLULBLSPLLJNC-LGWXURDDSA-N
XLogP5.62
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153071624) is 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)C4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VLLULBLSPLLJNC-LGWXURDDSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-15-6-7-19-20(31(15)26(36)37-2)8-9-21-22(19)30-24(23(33)16-10-12-27(28,29)13-11-16)32(21)18-5-3-4-17(14-18)25(34)35/h8-9,15-18,23,33H,3-7,10-14H2,1-2H3,(H,34,35)/t15-,17?,18?,23?/m0/s1.
What are the key properties of 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(4,4-difluorocyclohexyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153071624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).